Theoretical investigation of molecular properties of the first excited state of the thiophenoxyl radical.
Accurate ab initio study of the lowest excited state (A (2)B(2)) of the thiophenoxyl radical is presented. The calculated equilibrium geometries, excitation energies, and harmonic vibrational frequencies show that the A (2)B(2) <-- X (2)B(1) excitation in C(6)H(5)S has different characteristics than the analogous transition in the phenoxyl radical. Vertical excitation energies for other low-lying (<4.5 eV) excited states of the thiophenoxyl radical are also presented and compared with available experimental data.
Cheng
Chi-Wen
CW
Institute of Molecular Science and Department of Applied Chemistry, National Chiao Tung University, 30010 Hsinchu, Taiwan.
Lee
Yuan-Pern
YP
Witek
Henryk A
HA